[3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid

C30H41F3N4O6 — CID 68697230

IUPAC[3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid
SMILESCCOC(CN(C(=O)C(C)N(C(=O)C(CN)N(Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1)C(C)C)OCC
InChIInChI=1S/C30H41F3N4O6/c1-6-42-26(43-7-2)19-35(20(3)4)27(38)21(5)37(24-15-13-23(14-16-24)30(31,32)33)28(39)25(17-34)36(29(40)41)18-22-11-9-8-10-12-22/h8-16,20-21,25-26H,6-7,17-19,34H2,1-5H3,(H,40,41)
InChIKeyFBVIIWFXLISFFJ-UHFFFAOYSA-N
MW610.67 g/mol
LogP4.57
Rot. Bonds15

About [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid

[3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid (PubChem CID 68697230) has the molecular formula C30H41F3N4O6 and a molecular weight of 610.67 g/mol. Its IUPAC name is [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid
PubChem CID68697230
Molecular FormulaC30H41F3N4O6
Molecular Weight610.67 g/mol
Exact Mass610.30
IUPAC Name[3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid
SMILESCCOC(CN(C(=O)C(C)N(C(=O)C(CN)N(Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1)C(C)C)OCC
InChIInChI=1S/C30H41F3N4O6/c1-6-42-26(43-7-2)19-35(20(3)4)27(38)21(5)37(24-15-13-23(14-16-24)30(31,32)33)28(39)25(17-34)36(29(40)41)18-22-11-9-8-10-12-22/h8-16,20-21,25-26H,6-7,17-19,34H2,1-5H3,(H,40,41)
InChIKeyFBVIIWFXLISFFJ-UHFFFAOYSA-N
XLogP4.57
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.67
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl-[1-(4-chloro-N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]anilino)-3-[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamic acid
CID 67341762
ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 142844508
N-benzyl-N-propan-2-yl-1-(trifluoromethyl)cyclopropane-1-carboxamide
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ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961
(2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide
CID 169240661
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7277099
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 163240345
(2R)-3-methyl-2-[N-(2-phenylethyl)-4-(trifluoromethyl)anilino]butanamide
CID 87219575
N-benzyl-N-propan-2-ylacetamide
CID 23534449

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid?
The IUPAC name of [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid (CID 68697230) is [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid.
What is the SMILES notation for [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid?
The canonical SMILES for [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid is CCOC(CN(C(=O)C(C)N(C(=O)C(CN)N(Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1)C(C)C)OCC.
What is the InChIKey of [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid?
The InChIKey is FBVIIWFXLISFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O6/c1-6-42-26(43-7-2)19-35(20(3)4)27(38)21(5)37(24-15-13-23(14-16-24)30(31,32)33)28(39)25(17-34)36(29(40)41)18-22-11-9-8-10-12-22/h8-16,20-21,25-26H,6-7,17-19,34H2,1-5H3,(H,40,41).
What are the key properties of [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid?
[3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid has a molecular weight of 610.67 g/mol, XLogP of 4.57, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[N-[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 68697230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).